Water properties from first principles: Simulations by a general-purpose quantum mechanical polarizable force field

被引：48

作者：

Donchev, A. G. ^{[1
]}

Galkin, N. G. ^{[1
]}

Illarionov, A. A. ^{[1
]}

Khoruzhii, O. V. ^{[1
]}

Olevanov, M. A. ^{[1
]}

Ozrin, V. D. ^{[1
]}

Subbotin, M. V. ^{[1
]}

Tarasov, V. I. ^{[1
]}

机构：

[1] Algodign LLC, Moscow 123001, Russia

来源：

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA | 2006年 / 103卷 / 23期

关键词：

D O I：

10.1073/pnas.0602982103

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

We have recently introduced a quantum mechanical polarizable force field (QMPFF) fitted solely to high-level quantum mechanical data for simulations of biomolecular systems. Here, we present an improved form of the force field, QMPFF2, and apply it to simulations of liquid water. The results of the simulations show excellent agreement with a variety of experimental thermodynamic and structural data, as good or better than that provided by specialized water potentials. In particular, QMPFF2 is the only ab initio force field to accurately reproduce the anomalous temperature dependence of water density to our knowledge. The ability of the same force field to successfully simulate the properties of both organic molecules and water suggests it will be useful for simulations of proteins and protein-ligand interactions in the aqueous environment.

引用

页码：8613 / 8617

页数：5

共 34 条

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